Molecule card · MolClass #92914

AZM935

AZM935: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 92914
InChIKey: XOGLUHPWGGYHRM-WCBMZHEXSA-N
Canonical SMILES: [H]C1(C)(CC([H])(CN1(C#N))NS(=O)(=O)c2cc(ccc2Br)Br)
Standard InChI: InChI=1S/C12H13Br2N3O2S/c1-8-4-10(6-17(8)7-15)16-20(18,19)12-5-9(13)2-3-11(12)14/h2-3,5,8,10,16H,4,6H2,1H3/t8-,10+/m0/s1
Stored Murcko scaffold: S(NC1CNCC1)c2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.124 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.483; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM935